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NCID-ZINC01660041

 MMsINC code: MMs02297500
Type: Neutral
Formula: C16H13NO
SMILES:   o1nc(cc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C16H13NO/c1-12-7-9-14(10-8-12)16-11-15(17-18-16)13-5-3-2-4-6-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.286 g/mol  logS: -5.29551  SlogP: 4.31702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00291147  Sterimol/B1: 2.10334  Sterimol/B2: 2.51218  Sterimol/B3: 3.55028
  Sterimol/B4: 4.47994  Sterimol/L: 16.412 
 
 Surface and Volume Properties
  Accessible surface: 479.595  Positive charged surface: 244.682  Negative charged surface: 234.913  Volume: 240.5
  Hydrophobic surface: 450.272  Hydrophilic surface: 29.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.